tblite_basis_type::basis_type Type Reference

Collection of information regarding the basis set of a system. More...

Public Member Functions
procedure	spherical_to_cartesian_trafo (self, mol, sphr, cart)
	Transform matrix dimension from spherical to cartesian basis.
procedure	cartesian_to_spherical_trafo (self, mol, cart, sphr)
	Transform matrix dimension from cartesian to spherical basis.

Data Fields
integer	maxl = 0
	Maximum angular momentum of all basis functions, used to determine scratch size in integral calculation.
integer	nsh = 0
	Number of shells in this basis set.
integer	nao = 0
	Number of spherical atomic orbitals in this basis set.
integer	nao_cart = 0
	Number of cartesian atomic orbitals in this basis set.
real(wp)	intcut = 0.0_wp
	Integral cutoff as maximum exponent of Gaussian product theoreom to consider.
real(wp)	min_alpha = huge(0.0_wp)
	Smallest primitive exponent in the basis set.
integer, dimension(:), allocatable	nsh_id
	Number of shells for each species.
integer, dimension(:), allocatable	nsh_at
	Number of shells for each atom.
integer, dimension(:), allocatable	nao_sh
	Number of spherical atomic orbitals for each shell.
integer, dimension(:), allocatable	nao_cart_sh
	Number of cartesian atomic orbitals for each shell.
integer, dimension(:), allocatable	iao_sh
	Index offset for each shell in the atomic orbital space.
integer, dimension(:), allocatable	iao_cart_sh
	Index offset for each shell in the cartesian atomic orbital space.
integer, dimension(:), allocatable	ish_at
	Index offset for each atom in the shell space.
integer, dimension(:), allocatable	ao2at
	Mapping from spherical atomic orbitals to the respective atom.
integer, dimension(:), allocatable	ao2sh
	Mapping from spherical atomic orbitals to the respective shell.
integer, dimension(:), allocatable	sh2at
	Mapping from shells to the respective atom.
type(cgto_type), dimension(:, :), allocatable	cgto
	Contracted Gaussian basis functions forming the basis set.

Detailed Description

Collection of information regarding the basis set of a system.

Member Function/Subroutine Documentation

cartesian_to_spherical_trafo()

procedure tblite_basis_type::basis_type::cartesian_to_spherical_trafo	(	class(basis_type), intent(in)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :), intent(in)	cart,
		real(wp), dimension(:, :), intent(out)	sphr )

Transform matrix dimension from cartesian to spherical basis.

Parameters

[in]	self	Instance of the basis set data
[in]	mol	Molecular structure data
[in]	cart	Matrix with first index in the cartesian basis
[out]	sphr	Matrix with first index in the spherical basis

spherical_to_cartesian_trafo()

procedure tblite_basis_type::basis_type::spherical_to_cartesian_trafo	(	class(basis_type), intent(in)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :), intent(in)	sphr,
		real(wp), dimension(:, :), intent(out)	cart )

Transform matrix dimension from spherical to cartesian basis.

Parameters

[in]	self	Instance of the basis set data
[in]	mol	Molecular structure data
[in]	sphr	Matrix with first index in the spherical basis
[out]	cart	Matrix with first index in the cartesian basis

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/basis/type.f90